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CHEMBRIDGE-ZINC05017101

 MMsINC code: MMs00827350
Type: Tautomer
Formula: C20H25NO2
SMILES:   O=C1CC(CC(=O)C1\C=N/C1CCCCCC1)c1ccccc1
InChI:   InChI=1/C20H25NO2/c22-19-12-16(15-8-4-3-5-9-15)13-20(23)18(19)14-21-17-10-6-1-2-7-11-17/h3-5,8-9,14,16-18H,1-2,6-7,10-13H2/b21-14-/t16-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.74001  SlogP: 4.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777014  Sterimol/B1: 3.49416  Sterimol/B2: 3.62767  Sterimol/B3: 3.94897
  Sterimol/B4: 4.82981  Sterimol/L: 17.0908 
 
 Surface and Volume Properties
  Accessible surface: 556.048  Positive charged surface: 351.584  Negative charged surface: 204.464  Volume: 317.875
  Hydrophobic surface: 468.292  Hydrophilic surface: 87.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00827349
CHEMBRIDGE-ZINC05017101